REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3d3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLNTGADD TVLEDINLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N -0.074 119.742 119.800 0.026 0.000 2.288 2 Q HA 0.708 5.048 4.340 -0.000 0.000 0.254 2 Q C 0.129 176.152 176.000 0.039 0.000 0.932 2 Q CA 0.094 55.916 55.803 0.033 0.000 0.902 2 Q CB 0.905 29.665 28.738 0.036 0.000 1.203 2 Q HN 1.058 nan 8.270 nan 0.000 0.415 3 I N 1.007 121.601 120.570 0.040 0.000 2.466 3 I HA 0.789 4.959 4.170 -0.000 0.000 0.289 3 I C 0.670 176.820 176.117 0.055 0.000 1.026 3 I CA -0.374 60.954 61.300 0.047 0.000 1.078 3 I CB 1.150 39.170 38.000 0.033 0.000 1.249 3 I HN 1.009 nan 8.210 nan 0.000 0.429 4 T N 2.212 116.825 114.554 0.098 0.000 2.816 4 T HA 0.677 5.027 4.350 -0.000 0.000 0.282 4 T C 0.466 175.192 174.700 0.043 0.000 0.993 4 T CA -0.151 62.018 62.100 0.114 0.000 0.994 4 T CB 1.102 70.174 68.868 0.340 0.000 1.025 4 T HN 0.708 nan 8.240 nan 0.000 0.529 5 L N -0.321 120.814 121.223 -0.147 0.000 3.066 5 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 5 L C 0.737 177.455 176.870 -0.254 0.000 1.232 5 L CA -0.536 54.185 54.840 -0.198 0.000 1.031 5 L CB -0.099 41.815 42.059 -0.241 0.000 1.379 5 L HN 0.757 nan 8.230 nan 0.000 0.563 6 W N 0.546 121.846 121.300 -0.000 0.000 2.678 6 W HA 0.081 4.741 4.660 0.000 0.000 0.256 6 W C 1.435 177.952 176.519 -0.002 0.000 1.280 6 W CA 0.402 57.746 57.345 -0.001 0.000 1.345 6 W CB -0.086 29.374 29.460 0.001 0.000 1.118 6 W HN 0.217 nan 8.180 nan 0.000 0.629 7 Q N 0.924 120.835 119.800 0.185 0.000 2.377 7 Q HA 0.534 4.874 4.340 -0.000 0.000 0.271 7 Q C -0.306 175.724 176.000 0.050 0.000 1.077 7 Q CA -1.210 54.657 55.803 0.107 0.000 0.820 7 Q CB 0.663 29.463 28.738 0.102 0.000 1.347 7 Q HN 0.224 nan 8.270 nan 0.000 0.444 8 R N 2.774 123.293 120.500 0.031 0.000 2.504 8 R HA 0.127 4.467 4.340 -0.000 0.000 0.291 8 R C -1.900 174.407 176.300 0.012 0.000 0.974 8 R CA -0.826 55.280 56.100 0.010 0.000 1.077 8 R CB 0.309 30.613 30.300 0.007 0.000 0.926 8 R HN 0.546 nan 8.270 nan 0.000 0.407 9 P HA 0.030 nan 4.420 nan 0.000 0.256 9 P C -0.789 176.513 177.300 0.004 0.000 1.688 9 P CA 0.254 63.356 63.100 0.005 0.000 1.162 9 P CB 0.166 31.863 31.700 -0.005 0.000 1.870 10 L N 3.470 124.697 121.223 0.008 0.000 2.292 10 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 10 L C 0.791 177.664 176.870 0.006 0.000 1.065 10 L CA -0.901 53.941 54.840 0.005 0.000 0.806 10 L CB 1.642 43.704 42.059 0.006 0.000 1.175 10 L HN 0.129 nan 8.230 nan 0.000 0.431 11 V N -0.657 119.258 119.914 0.002 0.000 2.960 11 V HA 0.595 4.715 4.120 -0.000 0.000 0.315 11 V C 0.024 176.118 176.094 -0.000 0.000 1.087 11 V CA -0.636 61.666 62.300 0.003 0.000 0.982 11 V CB 1.723 33.548 31.823 0.003 0.000 1.039 11 V HN 0.646 nan 8.190 nan 0.000 0.437 12 T N 5.061 119.615 114.554 -0.000 0.000 2.780 12 T HA 0.645 4.995 4.350 -0.000 0.000 0.294 12 T C -0.014 174.683 174.700 -0.004 0.000 0.949 12 T CA 0.110 62.208 62.100 -0.003 0.000 1.074 12 T CB 0.345 69.212 68.868 -0.002 0.000 0.910 12 T HN 0.909 nan 8.240 nan 0.000 0.501 13 I N -0.060 120.506 120.570 -0.007 0.000 2.569 13 I HA 0.675 4.845 4.170 -0.000 0.000 0.296 13 I C -0.516 175.594 176.117 -0.013 0.000 1.028 13 I CA -1.161 60.134 61.300 -0.009 0.000 1.082 13 I CB 2.040 40.033 38.000 -0.011 0.000 1.264 13 I HN 0.330 nan 8.210 nan 0.000 0.429 14 K N 6.708 127.101 120.400 -0.013 0.000 2.293 14 K HA 0.594 4.914 4.320 -0.000 0.000 0.267 14 K C -1.643 174.945 176.600 -0.021 0.000 1.010 14 K CA -0.643 55.634 56.287 -0.016 0.000 0.875 14 K CB 1.608 34.100 32.500 -0.013 0.000 1.106 14 K HN 0.853 nan 8.250 nan 0.000 0.450 15 I N 3.216 123.769 120.570 -0.029 0.000 2.468 15 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 15 I C 0.279 176.366 176.117 -0.049 0.000 1.039 15 I CA 0.087 61.364 61.300 -0.039 0.000 1.074 15 I CB 1.325 39.298 38.000 -0.045 0.000 1.228 15 I HN 0.907 nan 8.210 nan 0.000 0.436 16 G N 4.879 113.650 108.800 -0.048 0.000 2.323 16 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.292 16 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.292 16 G C 1.033 175.909 174.900 -0.040 0.000 1.040 16 G CA 0.462 45.531 45.100 -0.051 0.000 0.942 16 G HN 1.966 nan 8.290 nan 0.000 0.506 17 G N -1.812 106.970 108.800 -0.030 0.000 2.284 17 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.261 17 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.261 17 G C 0.420 175.306 174.900 -0.024 0.000 0.997 17 G CA 1.203 46.289 45.100 -0.023 0.000 0.621 17 G HN 1.189 nan 8.290 nan 0.000 0.534 18 Q N 0.089 119.870 119.800 -0.031 0.000 2.267 18 Q HA 0.659 4.999 4.340 -0.000 0.000 0.255 18 Q C 0.330 176.315 176.000 -0.026 0.000 0.923 18 Q CA -0.349 55.436 55.803 -0.030 0.000 0.925 18 Q CB 1.159 29.874 28.738 -0.039 0.000 1.195 18 Q HN 0.448 nan 8.270 nan 0.000 0.417 19 L N 3.408 124.619 121.223 -0.021 0.000 2.275 19 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 19 L C 0.080 176.940 176.870 -0.017 0.000 1.046 19 L CA -0.690 54.140 54.840 -0.017 0.000 0.805 19 L CB 0.437 42.488 42.059 -0.013 0.000 1.193 19 L HN 0.444 nan 8.230 nan 0.000 0.426 20 R N 1.834 122.324 120.500 -0.017 0.000 2.817 20 R HA 0.553 4.893 4.340 -0.000 0.000 0.268 20 R C -1.086 175.207 176.300 -0.012 0.000 1.027 20 R CA -0.944 55.147 56.100 -0.016 0.000 0.928 20 R CB 1.969 32.256 30.300 -0.021 0.000 1.228 20 R HN 0.547 nan 8.270 nan 0.000 0.469 21 E N -0.017 120.177 120.200 -0.011 0.000 2.212 21 E HA 0.757 5.107 4.350 -0.000 0.000 0.270 21 E C -1.143 175.452 176.600 -0.009 0.000 0.956 21 E CA -0.728 55.668 56.400 -0.008 0.000 0.825 21 E CB 2.195 31.892 29.700 -0.005 0.000 1.167 21 E HN 0.617 nan 8.360 nan 0.000 0.400 22 A N 2.167 124.983 122.820 -0.007 0.000 2.589 22 A HA 0.451 4.771 4.320 -0.000 0.000 0.296 22 A C -1.845 175.735 177.584 -0.006 0.000 1.062 22 A CA -0.703 51.330 52.037 -0.008 0.000 0.686 22 A CB 0.984 19.979 19.000 -0.009 0.000 1.282 22 A HN 0.471 nan 8.150 nan 0.000 0.404 23 L N 1.657 122.876 121.223 -0.007 0.000 2.305 23 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 23 L C -0.434 176.431 176.870 -0.008 0.000 1.085 23 L CA -0.118 54.717 54.840 -0.007 0.000 0.813 23 L CB 0.725 42.778 42.059 -0.010 0.000 1.157 23 L HN 0.586 nan 8.230 nan 0.000 0.436 24 L N 5.432 126.650 121.223 -0.008 0.000 2.342 24 L HA 0.281 4.621 4.340 -0.000 0.000 0.285 24 L C -0.026 176.835 176.870 -0.015 0.000 1.095 24 L CA -0.014 54.821 54.840 -0.009 0.000 0.843 24 L CB -0.107 41.949 42.059 -0.006 0.000 1.201 24 L HN 0.572 nan 8.230 nan 0.000 0.445 25 N N 1.512 120.203 118.700 -0.014 0.000 2.564 25 N HA 0.136 4.876 4.740 -0.000 0.000 0.248 25 N C 0.881 176.379 175.510 -0.020 0.000 0.986 25 N CA -0.299 52.739 53.050 -0.019 0.000 0.921 25 N CB 1.459 39.936 38.487 -0.016 0.000 1.136 25 N HN 0.571 nan 8.380 nan 0.000 0.509 26 T N -1.164 113.374 114.554 -0.027 0.000 3.035 26 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 26 T C 1.453 176.136 174.700 -0.029 0.000 1.109 26 T CA 0.605 62.689 62.100 -0.027 0.000 1.119 26 T CB -0.032 68.814 68.868 -0.037 0.000 0.900 26 T HN 0.367 nan 8.240 nan 0.000 0.503 27 G N 0.577 109.358 108.800 -0.031 0.000 3.314 27 G HA2 0.561 4.521 3.960 -0.000 0.000 0.238 27 G HA3 0.561 4.521 3.960 -0.000 0.000 0.238 27 G C 0.182 175.069 174.900 -0.021 0.000 1.184 27 G CA -0.045 45.037 45.100 -0.030 0.000 0.806 27 G HN 0.803 nan 8.290 nan 0.000 0.536 28 A N -0.161 122.650 122.820 -0.016 0.000 2.371 28 A HA 0.600 4.920 4.320 -0.000 0.000 0.311 28 A C 0.298 177.878 177.584 -0.006 0.000 1.068 28 A CA -0.558 51.472 52.037 -0.010 0.000 0.744 28 A CB 1.387 20.382 19.000 -0.009 0.000 1.239 28 A HN 0.015 nan 8.150 nan 0.000 0.435 29 D N 0.561 120.959 120.400 -0.003 0.000 2.183 29 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 29 D C -0.060 176.243 176.300 0.005 0.000 0.962 29 D CA 1.327 55.327 54.000 0.001 0.000 0.849 29 D CB 0.316 41.117 40.800 0.002 0.000 0.978 29 D HN 0.647 nan 8.370 nan 0.000 0.488 30 D N -0.304 120.099 120.400 0.005 0.000 2.467 30 D HA 0.276 4.916 4.640 -0.000 0.000 0.245 30 D C -0.312 175.993 176.300 0.008 0.000 1.038 30 D CA -0.354 53.652 54.000 0.010 0.000 1.038 30 D CB 1.283 42.091 40.800 0.014 0.000 1.278 30 D HN -0.281 nan 8.370 nan 0.000 0.564 31 T N 0.532 115.094 114.554 0.012 0.000 2.749 31 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 31 T C -0.230 174.476 174.700 0.010 0.000 0.970 31 T CA -0.525 61.581 62.100 0.009 0.000 0.980 31 T CB 0.861 69.735 68.868 0.011 0.000 0.924 31 T HN 0.072 nan 8.240 nan 0.000 0.456 32 V N 5.051 124.966 119.914 0.003 0.000 2.531 32 V HA 0.584 4.704 4.120 -0.000 0.000 0.301 32 V C -0.823 175.266 176.094 -0.008 0.000 1.034 32 V CA -0.921 61.379 62.300 0.000 0.000 0.865 32 V CB 1.507 33.328 31.823 -0.003 0.000 0.995 32 V HN 0.594 nan 8.190 nan 0.000 0.424 33 L N 3.066 124.282 121.223 -0.012 0.000 2.354 33 L HA 0.803 5.143 4.340 -0.000 0.000 0.269 33 L C 0.864 177.717 176.870 -0.028 0.000 1.005 33 L CA 0.431 55.258 54.840 -0.022 0.000 0.819 33 L CB 1.931 43.972 42.059 -0.029 0.000 1.311 33 L HN 0.799 nan 8.230 nan 0.000 0.423 34 E N 0.285 120.468 120.200 -0.029 0.000 2.152 34 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 34 E C 0.575 177.153 176.600 -0.037 0.000 0.934 34 E CA 0.851 57.232 56.400 -0.032 0.000 0.869 34 E CB -0.282 29.403 29.700 -0.025 0.000 0.842 34 E HN 0.789 nan 8.360 nan 0.000 0.472 35 D N -0.177 120.203 120.400 -0.034 0.000 2.434 35 D HA 0.395 5.035 4.640 -0.000 0.000 0.232 35 D C 0.374 176.648 176.300 -0.043 0.000 1.166 35 D CA 0.413 54.392 54.000 -0.034 0.000 0.830 35 D CB -0.570 40.214 40.800 -0.027 0.000 0.960 35 D HN 0.606 nan 8.370 nan 0.000 0.497 36 I N -1.130 119.407 120.570 -0.056 0.000 2.982 36 I HA 0.821 4.991 4.170 -0.000 0.000 0.312 36 I C 0.049 176.110 176.117 -0.093 0.000 1.041 36 I CA -0.799 60.457 61.300 -0.074 0.000 1.053 36 I CB 0.798 38.746 38.000 -0.086 0.000 1.248 36 I HN 0.333 nan 8.210 nan 0.000 0.471 37 N N 2.279 120.911 118.700 -0.114 0.000 2.519 37 N HA 0.711 5.451 4.740 -0.000 0.000 0.291 37 N C -1.304 174.095 175.510 -0.185 0.000 1.107 37 N CA -0.379 52.597 53.050 -0.123 0.000 0.904 37 N CB 1.331 39.777 38.487 -0.069 0.000 1.500 37 N HN 0.903 nan 8.380 nan 0.000 0.510 38 L N 1.533 122.561 121.223 -0.324 0.000 2.330 38 L HA 0.782 5.121 4.340 -0.000 0.000 0.271 38 L C -1.741 174.991 176.870 -0.230 0.000 1.013 38 L CA -1.719 52.856 54.840 -0.442 0.000 0.816 38 L CB 2.201 43.648 42.059 -1.019 0.000 1.287 38 L HN 0.524 nan 8.230 nan 0.000 0.435 39 P HA 0.555 nan 4.420 nan 0.000 0.280 39 P C -0.131 177.282 177.300 0.188 0.000 1.272 39 P CA -0.022 63.111 63.100 0.055 0.000 0.819 39 P CB 1.406 33.122 31.700 0.027 0.000 1.122 40 G N -1.506 107.428 108.800 0.224 0.000 2.728 40 G HA2 0.257 4.217 3.960 -0.000 0.000 0.294 40 G HA3 0.257 4.217 3.960 -0.000 0.000 0.294 40 G C -0.210 174.887 174.900 0.328 0.000 1.342 40 G CA -0.200 45.043 45.100 0.237 0.000 0.866 40 G HN 0.748 nan 8.290 nan 0.000 0.534 41 K N -0.197 120.314 120.400 0.186 0.000 2.219 41 K HA 0.646 4.966 4.320 -0.000 0.000 0.258 41 K C 0.453 177.101 176.600 0.079 0.000 1.008 41 K CA 0.982 57.299 56.287 0.050 0.000 0.928 41 K CB 0.422 32.896 32.500 -0.043 0.000 0.983 41 K HN 1.964 nan 8.250 nan 0.000 0.484 42 W N -2.358 118.807 121.300 -0.224 0.000 3.167 42 W HA 0.665 5.324 4.660 -0.001 0.000 0.324 42 W C -0.475 175.900 176.519 -0.240 0.000 1.230 42 W CA -0.957 56.139 57.345 -0.415 0.000 1.184 42 W CB 0.325 29.216 29.460 -0.948 0.000 1.414 42 W HN 0.841 nan 8.180 nan 0.000 0.551 43 K N 2.171 122.589 120.400 0.030 0.000 2.138 43 K HA 0.701 5.021 4.320 -0.000 0.000 0.263 43 K C -2.923 173.794 176.600 0.195 0.000 0.965 43 K CA -1.621 54.661 56.287 -0.009 0.000 0.868 43 K CB 0.431 32.921 32.500 -0.017 0.000 1.083 43 K HN 0.284 nan 8.250 nan 0.000 0.443 44 P HA 0.325 nan 4.420 nan 0.000 0.271 44 P C -0.848 176.520 177.300 0.113 0.000 1.216 44 P CA -0.241 62.997 63.100 0.230 0.000 0.776 44 P CB 0.699 32.489 31.700 0.150 0.000 0.881 45 K N 2.100 122.558 120.400 0.096 0.000 2.568 45 K HA 0.573 4.893 4.320 -0.000 0.000 0.273 45 K C -1.586 175.038 176.600 0.038 0.000 0.951 45 K CA -0.660 55.658 56.287 0.053 0.000 0.854 45 K CB 1.547 34.074 32.500 0.046 0.000 1.424 45 K HN 0.363 nan 8.250 nan 0.000 0.427 46 M N 5.009 124.625 119.600 0.026 0.000 2.321 46 M HA 0.476 4.956 4.480 -0.000 0.000 0.315 46 M C -0.468 175.839 176.300 0.012 0.000 1.052 46 M CA -0.902 54.408 55.300 0.018 0.000 0.936 46 M CB 1.670 34.279 32.600 0.016 0.000 1.639 46 M HN 0.562 nan 8.290 nan 0.000 0.433 47 I N -0.916 119.659 120.570 0.008 0.000 3.067 47 I HA 1.095 5.265 4.170 -0.000 0.000 0.312 47 I C -0.285 175.833 176.117 0.002 0.000 1.073 47 I CA -0.759 60.544 61.300 0.005 0.000 1.016 47 I CB 2.249 40.252 38.000 0.005 0.000 1.227 47 I HN 0.668 nan 8.210 nan 0.000 0.456 48 G N 0.089 108.890 108.800 0.000 0.000 2.766 48 G HA2 0.816 4.776 3.960 -0.000 0.000 0.288 48 G HA3 0.816 4.776 3.960 -0.000 0.000 0.288 48 G C -0.922 173.975 174.900 -0.004 0.000 1.408 48 G CA -0.438 44.661 45.100 -0.002 0.000 0.852 48 G HN 1.188 nan 8.290 nan 0.000 0.487 49 G N -1.445 107.352 108.800 -0.005 0.000 2.562 49 G HA2 0.364 4.324 3.960 -0.000 0.000 0.190 49 G HA3 0.364 4.324 3.960 -0.000 0.000 0.190 49 G C -0.952 173.943 174.900 -0.008 0.000 1.196 49 G CA -0.801 44.294 45.100 -0.008 0.000 0.986 49 G HN 0.716 nan 8.290 nan 0.000 0.512 50 I N 2.515 123.079 120.570 -0.010 0.000 2.691 50 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 50 I C 1.428 177.540 176.117 -0.008 0.000 1.143 50 I CA 1.962 63.256 61.300 -0.010 0.000 1.364 50 I CB -0.065 37.928 38.000 -0.012 0.000 1.435 50 I HN 1.253 nan 8.210 nan 0.000 0.551 51 G N 3.551 112.347 108.800 -0.007 0.000 2.192 51 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.193 51 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.193 51 G C 0.496 175.393 174.900 -0.004 0.000 0.999 51 G CA -0.317 44.779 45.100 -0.005 0.000 0.659 51 G HN 1.268 nan 8.290 nan 0.000 0.503 52 G N -1.129 107.668 108.800 -0.004 0.000 2.516 52 G HA2 0.501 4.461 3.960 -0.000 0.000 0.220 52 G HA3 0.501 4.461 3.960 -0.000 0.000 0.220 52 G C 0.380 175.279 174.900 -0.003 0.000 1.165 52 G CA 1.034 46.132 45.100 -0.003 0.000 1.013 52 G HN 1.959 nan 8.290 nan 0.000 0.590 53 F N 0.031 119.980 119.950 -0.001 0.000 2.480 53 F HA 0.988 5.515 4.527 -0.000 0.000 0.329 53 F C 0.782 176.581 175.800 -0.001 0.000 1.091 53 F CA -0.216 57.784 58.000 -0.000 0.000 0.972 53 F CB 1.032 40.033 39.000 0.002 0.000 1.150 53 F HN 1.994 nan 8.300 nan 0.000 0.467 54 I N 1.052 121.621 120.570 -0.002 0.000 2.569 54 I HA 0.900 5.070 4.170 -0.000 0.000 0.296 54 I C -0.192 175.924 176.117 -0.001 0.000 1.028 54 I CA -1.376 59.922 61.300 -0.004 0.000 1.082 54 I CB 0.710 38.706 38.000 -0.008 0.000 1.264 54 I HN 1.485 nan 8.210 nan 0.000 0.429 55 K N 4.387 124.786 120.400 -0.001 0.000 2.258 55 K HA 0.837 5.157 4.320 -0.000 0.000 0.284 55 K C -0.298 176.294 176.600 -0.012 0.000 1.051 55 K CA 0.246 56.536 56.287 0.005 0.000 0.923 55 K CB 0.731 33.240 32.500 0.016 0.000 1.046 55 K HN 2.395 nan 8.250 nan 0.000 0.474 56 V N -1.324 118.583 119.914 -0.012 0.000 3.155 56 V HA 0.717 4.837 4.120 -0.000 0.000 0.313 56 V C -0.382 175.666 176.094 -0.077 0.000 1.162 56 V CA -1.508 60.763 62.300 -0.049 0.000 1.048 56 V CB 1.940 33.746 31.823 -0.028 0.000 1.092 56 V HN 0.810 nan 8.190 nan 0.000 0.447 57 R N 1.308 121.690 120.500 -0.196 0.000 2.265 57 R HA 0.449 4.789 4.340 -0.000 0.000 0.319 57 R C -0.555 175.670 176.300 -0.126 0.000 1.006 57 R CA -0.371 55.534 56.100 -0.325 0.000 0.880 57 R CB 1.484 31.210 30.300 -0.957 0.000 1.077 57 R HN 0.863 nan 8.270 nan 0.000 0.454 58 Q N 3.710 123.504 119.800 -0.010 0.000 2.349 58 Q HA 0.160 4.500 4.340 -0.000 0.000 0.254 58 Q C -1.342 174.636 176.000 -0.038 0.000 0.980 58 Q CA -0.375 55.441 55.803 0.020 0.000 0.924 58 Q CB 0.571 29.341 28.738 0.053 0.000 1.209 58 Q HN 0.512 nan 8.270 nan 0.000 0.445 59 Y N 2.418 122.778 120.300 0.101 0.000 2.320 59 Y HA 0.256 4.805 4.550 -0.001 0.000 0.334 59 Y C 0.162 176.103 175.900 0.068 0.000 1.055 59 Y CA -0.533 57.629 58.100 0.103 0.000 1.143 59 Y CB 1.210 39.708 38.460 0.064 0.000 1.193 59 Y HN 0.562 nan 8.280 nan 0.000 0.477 60 D N 1.454 121.976 120.400 0.203 0.000 2.277 60 D HA 0.300 4.940 4.640 -0.000 0.000 0.250 60 D C 0.135 176.501 176.300 0.111 0.000 1.032 60 D CA 0.194 54.269 54.000 0.124 0.000 0.947 60 D CB 1.252 42.102 40.800 0.083 0.000 1.159 60 D HN 0.713 nan 8.370 nan 0.000 0.460 61 Q N 0.574 120.419 119.800 0.074 0.000 2.443 61 Q HA -0.174 4.166 4.340 -0.000 0.000 0.337 61 Q C -0.471 175.561 176.000 0.053 0.000 1.401 61 Q CA 0.781 56.617 55.803 0.055 0.000 0.943 61 Q CB -2.274 26.492 28.738 0.047 0.000 1.177 61 Q HN 0.357 nan 8.270 nan 0.000 0.394 62 I N 0.379 120.979 120.570 0.051 0.000 2.336 62 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 62 I C 0.630 176.754 176.117 0.012 0.000 0.991 62 I CA -1.602 59.714 61.300 0.027 0.000 1.227 62 I CB 1.438 39.450 38.000 0.020 0.000 1.366 62 I HN 0.659 nan 8.210 nan 0.000 0.466 63 L N 8.053 129.277 121.223 0.002 0.000 2.360 63 L HA 0.562 4.902 4.340 -0.000 0.000 0.276 63 L C 0.017 176.881 176.870 -0.009 0.000 1.121 63 L CA 0.364 55.203 54.840 -0.001 0.000 0.845 63 L CB 0.447 42.505 42.059 -0.002 0.000 1.143 63 L HN 0.516 nan 8.230 nan 0.000 0.452 64 I N 3.831 124.397 120.570 -0.006 0.000 2.689 64 I HA 0.717 4.887 4.170 -0.000 0.000 0.299 64 I C -0.514 175.599 176.117 -0.006 0.000 1.059 64 I CA -0.724 60.570 61.300 -0.009 0.000 1.055 64 I CB 1.766 39.761 38.000 -0.008 0.000 1.243 64 I HN 0.779 nan 8.210 nan 0.000 0.425 65 E N 3.862 124.057 120.200 -0.008 0.000 2.216 65 E HA 0.777 5.127 4.350 -0.000 0.000 0.260 65 E C -1.311 175.287 176.600 -0.004 0.000 0.880 65 E CA -0.282 56.115 56.400 -0.005 0.000 0.765 65 E CB 1.520 31.217 29.700 -0.005 0.000 1.174 65 E HN 1.493 nan 8.360 nan 0.000 0.417 66 I N 2.178 122.747 120.570 -0.002 0.000 2.509 66 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 66 I C 0.916 177.033 176.117 0.001 0.000 1.020 66 I CA -0.964 60.335 61.300 -0.001 0.000 1.088 66 I CB 0.835 38.835 38.000 -0.001 0.000 1.267 66 I HN 0.948 nan 8.210 nan 0.000 0.430 67 C N 4.531 123.832 119.300 0.002 0.000 4.092 67 C HA -0.067 4.393 4.460 -0.000 0.000 0.297 67 C C 1.944 176.935 174.990 0.003 0.000 1.475 67 C CA 1.527 60.547 59.018 0.003 0.000 2.043 67 C CB -2.210 25.533 27.740 0.005 0.000 1.289 67 C HN 2.985 nan 8.230 nan 0.000 0.755 68 G N -1.502 107.298 108.800 0.001 0.000 2.166 68 G HA2 0.088 4.048 3.960 -0.000 0.000 0.260 68 G HA3 0.088 4.048 3.960 -0.000 0.000 0.260 68 G C -0.171 174.730 174.900 0.002 0.000 0.986 68 G CA 1.147 46.248 45.100 0.001 0.000 0.683 68 G HN 1.733 nan 8.290 nan 0.000 0.527 69 K N 0.142 120.543 120.400 0.002 0.000 2.159 69 K HA 0.802 5.122 4.320 -0.000 0.000 0.266 69 K C 0.208 176.809 176.600 0.002 0.000 0.975 69 K CA -0.289 56.000 56.287 0.003 0.000 0.865 69 K CB 0.820 33.322 32.500 0.004 0.000 1.087 69 K HN 0.472 nan 8.250 nan 0.000 0.446 70 K N 0.352 120.753 120.400 0.002 0.000 2.118 70 K HA 0.754 5.074 4.320 -0.000 0.000 0.267 70 K C -0.436 176.166 176.600 0.004 0.000 0.991 70 K CA -0.254 56.034 56.287 0.002 0.000 0.916 70 K CB 1.966 34.468 32.500 0.002 0.000 1.041 70 K HN 0.865 nan 8.250 nan 0.000 0.455 71 A N 2.465 125.287 122.820 0.004 0.000 2.606 71 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 71 A C -1.710 175.879 177.584 0.007 0.000 1.082 71 A CA -0.677 51.364 52.037 0.006 0.000 0.685 71 A CB 1.063 20.066 19.000 0.006 0.000 1.284 71 A HN 0.711 nan 8.150 nan 0.000 0.408 72 I N 0.129 120.705 120.570 0.010 0.000 2.730 72 I HA 0.786 4.956 4.170 -0.000 0.000 0.298 72 I C 0.238 176.366 176.117 0.019 0.000 1.089 72 I CA 0.608 61.916 61.300 0.014 0.000 1.041 72 I CB 2.320 40.329 38.000 0.014 0.000 1.235 72 I HN 1.521 nan 8.210 nan 0.000 0.423 73 G N 3.019 111.835 108.800 0.025 0.000 2.351 73 G HA2 0.106 4.066 3.960 -0.000 0.000 0.279 73 G HA3 0.106 4.066 3.960 -0.000 0.000 0.279 73 G C -1.232 173.695 174.900 0.044 0.000 1.297 73 G CA -0.701 44.418 45.100 0.032 0.000 0.886 73 G HN 0.489 nan 8.290 nan 0.000 0.493 74 T N 0.549 115.132 114.554 0.047 0.000 2.834 74 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 74 T C -0.007 174.730 174.700 0.062 0.000 0.966 74 T CA 0.090 62.229 62.100 0.064 0.000 1.141 74 T CB 1.148 70.049 68.868 0.056 0.000 0.905 74 T HN 0.689 nan 8.240 nan 0.000 0.535 75 V N 5.648 125.615 119.914 0.088 0.000 2.448 75 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 75 V C -0.059 176.105 176.094 0.116 0.000 1.025 75 V CA -0.857 61.487 62.300 0.073 0.000 0.859 75 V CB 1.569 33.416 31.823 0.041 0.000 0.988 75 V HN 0.721 nan 8.190 nan 0.000 0.431 76 L N 5.193 126.460 121.223 0.074 0.000 2.325 76 L HA 0.658 4.998 4.340 -0.000 0.000 0.279 76 L C -0.631 176.270 176.870 0.052 0.000 1.054 76 L CA -0.784 54.099 54.840 0.071 0.000 0.804 76 L CB 1.847 43.926 42.059 0.034 0.000 1.200 76 L HN 0.319 nan 8.230 nan 0.000 0.436 77 V N 2.130 122.074 119.914 0.050 0.000 2.407 77 V HA 0.882 5.002 4.120 -0.000 0.000 0.291 77 V C 0.317 176.375 176.094 -0.060 0.000 1.018 77 V CA -0.222 62.078 62.300 0.001 0.000 0.842 77 V CB 1.139 32.984 31.823 0.036 0.000 0.996 77 V HN 1.003 nan 8.190 nan 0.000 0.426 78 G N 5.285 114.055 108.800 -0.050 0.000 2.489 78 G HA2 0.500 4.460 3.960 -0.000 0.000 0.305 78 G HA3 0.500 4.460 3.960 -0.000 0.000 0.305 78 G C -3.133 171.744 174.900 -0.038 0.000 1.311 78 G CA -0.631 44.436 45.100 -0.056 0.000 0.813 78 G HN 0.360 nan 8.290 nan 0.000 0.480 79 P HA 0.183 nan 4.420 nan 0.000 0.231 79 P C -0.000 177.288 177.300 -0.019 0.000 1.756 79 P CA 0.365 63.451 63.100 -0.024 0.000 0.990 79 P CB -0.079 31.609 31.700 -0.021 0.000 1.973 80 T N 1.762 116.304 114.554 -0.019 0.000 2.799 80 T HA 0.343 4.693 4.350 -0.000 0.000 0.286 80 T C -1.308 173.384 174.700 -0.014 0.000 0.973 80 T CA -1.998 60.093 62.100 -0.015 0.000 1.035 80 T CB 0.787 69.647 68.868 -0.014 0.000 0.932 80 T HN -0.022 nan 8.240 nan 0.000 0.469 81 P HA 0.010 nan 4.420 nan 0.000 0.216 81 P C 0.008 177.301 177.300 -0.011 0.000 1.150 81 P CA 0.772 63.866 63.100 -0.011 0.000 0.837 81 P CB -0.029 31.665 31.700 -0.010 0.000 0.786 82 V N -5.005 114.902 119.914 -0.011 0.000 3.049 82 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 82 V C -0.788 175.299 176.094 -0.012 0.000 1.148 82 V CA -1.490 60.804 62.300 -0.011 0.000 0.990 82 V CB 1.873 33.691 31.823 -0.009 0.000 1.039 82 V HN -0.243 nan 8.190 nan 0.000 0.430 83 N N 2.213 120.906 118.700 -0.012 0.000 2.492 83 N HA 0.539 5.279 4.740 -0.000 0.000 0.260 83 N C -0.720 174.783 175.510 -0.011 0.000 1.215 83 N CA 0.281 53.323 53.050 -0.013 0.000 0.923 83 N CB 0.917 39.395 38.487 -0.014 0.000 1.092 83 N HN 0.794 nan 8.380 nan 0.000 0.448 84 I N 2.466 123.030 120.570 -0.010 0.000 2.548 84 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 84 I C -0.657 175.456 176.117 -0.006 0.000 1.103 84 I CA -0.640 60.655 61.300 -0.008 0.000 1.049 84 I CB 1.868 39.863 38.000 -0.008 0.000 1.232 84 I HN 0.174 nan 8.210 nan 0.000 0.429 85 I N 5.667 126.234 120.570 -0.006 0.000 2.291 85 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 85 I C 0.942 177.057 176.117 -0.003 0.000 1.064 85 I CA 0.117 61.415 61.300 -0.003 0.000 1.269 85 I CB 0.454 38.452 38.000 -0.003 0.000 1.418 85 I HN 0.588 nan 8.210 nan 0.000 0.485 86 G N 5.808 114.608 108.800 -0.000 0.000 2.543 86 G HA2 0.320 4.280 3.960 -0.000 0.000 0.290 86 G HA3 0.320 4.280 3.960 -0.000 0.000 0.290 86 G C 0.881 175.782 174.900 0.001 0.000 1.310 86 G CA -0.512 44.587 45.100 -0.000 0.000 1.025 86 G HN 0.574 nan 8.290 nan 0.000 0.502 87 R N 0.056 120.557 120.500 0.001 0.000 2.148 87 R HA -0.106 4.234 4.340 -0.000 0.000 0.227 87 R C 2.286 178.590 176.300 0.006 0.000 1.103 87 R CA 1.224 57.326 56.100 0.003 0.000 0.983 87 R CB -0.088 30.213 30.300 0.002 0.000 0.874 87 R HN 0.689 nan 8.270 nan 0.000 0.451 88 N N 0.538 119.243 118.700 0.008 0.000 2.289 88 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 88 N C 1.418 176.935 175.510 0.011 0.000 1.016 88 N CA 1.352 54.409 53.050 0.011 0.000 0.872 88 N CB -0.034 38.462 38.487 0.014 0.000 0.973 88 N HN 0.180 nan 8.380 nan 0.000 0.433 89 M N 0.131 119.736 119.600 0.009 0.000 2.447 89 M HA 0.216 4.696 4.480 -0.000 0.000 0.266 89 M C 2.207 178.511 176.300 0.007 0.000 1.120 89 M CA 0.293 55.598 55.300 0.008 0.000 1.166 89 M CB -0.526 32.078 32.600 0.007 0.000 1.349 89 M HN 0.057 nan 8.290 nan 0.000 0.463 90 L N 0.439 121.665 121.223 0.006 0.000 2.083 90 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 90 L C 2.619 179.493 176.870 0.007 0.000 1.083 90 L CA 1.783 56.626 54.840 0.006 0.000 0.752 90 L CB -1.157 40.904 42.059 0.004 0.000 0.899 90 L HN 0.412 nan 8.230 nan 0.000 0.433 91 T N -3.238 111.321 114.554 0.008 0.000 2.759 91 T HA -0.281 4.069 4.350 -0.000 0.000 0.269 91 T C 1.775 176.481 174.700 0.009 0.000 1.042 91 T CA 1.280 63.386 62.100 0.009 0.000 1.140 91 T CB -0.323 68.551 68.868 0.009 0.000 0.864 91 T HN 0.370 nan 8.240 nan 0.000 0.455 92 Q N 0.517 120.322 119.800 0.009 0.000 2.230 92 Q HA 0.198 4.538 4.340 -0.000 0.000 0.202 92 Q C 1.953 177.958 176.000 0.008 0.000 0.963 92 Q CA 0.786 56.594 55.803 0.008 0.000 0.866 92 Q CB -0.288 28.455 28.738 0.009 0.000 0.931 92 Q HN 0.557 nan 8.270 nan 0.000 0.452 93 L N -0.595 120.632 121.223 0.008 0.000 2.612 93 L HA 0.191 4.530 4.340 -0.000 0.000 0.230 93 L C 0.969 177.844 176.870 0.008 0.000 1.140 93 L CA 0.153 54.997 54.840 0.007 0.000 0.896 93 L CB -0.265 41.798 42.059 0.007 0.000 1.065 93 L HN 0.275 nan 8.230 nan 0.000 0.447 94 G N 0.390 109.195 108.800 0.009 0.000 2.249 94 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.273 94 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.273 94 G C 0.290 175.197 174.900 0.012 0.000 1.036 94 G CA 0.324 45.430 45.100 0.010 0.000 0.824 94 G HN 0.462 nan 8.290 nan 0.000 0.504 95 C N 2.052 121.359 119.300 0.012 0.000 2.576 95 C HA 0.781 5.241 4.460 -0.000 0.000 0.401 95 C C 1.180 176.180 174.990 0.017 0.000 1.314 95 C CA 0.498 59.525 59.018 0.013 0.000 1.855 95 C CB -0.483 27.263 27.740 0.010 0.000 2.537 95 C HN 1.021 nan 8.230 nan 0.000 0.578 96 T N 4.860 119.428 114.554 0.023 0.000 2.908 96 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 96 T C -0.681 174.045 174.700 0.043 0.000 1.034 96 T CA -0.806 61.314 62.100 0.033 0.000 1.010 96 T CB 1.118 70.007 68.868 0.034 0.000 1.068 96 T HN 0.655 nan 8.240 nan 0.000 0.481 97 L N 2.463 123.725 121.223 0.065 0.000 2.276 97 L HA 0.472 4.812 4.340 -0.000 0.000 0.286 97 L C -0.378 176.593 176.870 0.167 0.000 1.061 97 L CA -0.788 54.111 54.840 0.098 0.000 0.807 97 L CB 0.740 42.852 42.059 0.089 0.000 1.177 97 L HN 0.668 nan 8.230 nan 0.000 0.429 98 N N 3.896 122.691 118.700 0.158 0.000 2.372 98 N HA 0.697 5.437 4.740 -0.000 0.000 0.291 98 N C -0.886 174.787 175.510 0.271 0.000 1.024 98 N CA -0.311 52.832 53.050 0.156 0.000 0.873 98 N CB 1.669 40.197 38.487 0.068 0.000 1.206 98 N HN 0.353 nan 8.380 nan 0.000 0.486 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574